methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate

C29H28N4O4 — CID 70819364

IUPACmethyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)nc3)cc2)CC1
InChIInChI=1S/C29H28N4O4/c1-19(20-7-5-4-6-8-20)37-28(35)32-26-24(18-31-33(26)2)25-14-11-22(17-30-25)21-9-12-23(13-10-21)29(15-16-29)27(34)36-3/h4-14,17-19H,15-16H2,1-3H3,(H,32,35)/t19-/m1/s1
InChIKeyBWZWFBYPNYHTDA-LJQANCHMSA-N
MW496.57 g/mol
LogP5.66
Rot. Bonds7

About methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 70819364) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
PubChem CID70819364
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Namemethyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)nc3)cc2)CC1
InChIInChI=1S/C29H28N4O4/c1-19(20-7-5-4-6-8-20)37-28(35)32-26-24(18-31-33(26)2)25-14-11-22(17-30-25)21-9-12-23(13-10-21)29(15-16-29)27(34)36-3/h4-14,17-19H,15-16H2,1-3H3,(H,32,35)/t19-/m1/s1
InChIKeyBWZWFBYPNYHTDA-LJQANCHMSA-N
XLogP5.66
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452
(6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 90315779
4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 70819347
methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819224
ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819257
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859
methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate
CID 78057898
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate (CID 70819364) is methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)nc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BWZWFBYPNYHTDA-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-19(20-7-5-4-6-8-20)37-28(35)32-26-24(18-31-33(26)2)25-14-11-22(17-30-25)21-9-12-23(13-10-21)29(15-16-29)27(34)36-3/h4-14,17-19H,15-16H2,1-3H3,(H,32,35)/t19-/m1/s1.
What are the key properties of methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 70819364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).