5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid

C25H24N4O5 — CID 178195420

IUPAC5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H24N4O5/c1-29-22(20(12-27-29)24(31)32)28-23(30)19-10-14(19)11-26-25(33)34-13-21-17-8-4-2-6-15(17)16-7-3-5-9-18(16)21/h2-9,12,14,19,21H,10-11,13H2,1H3,(H,26,33)(H,28,30)(H,31,32)/t14-,19-/m0/s1
InChIKeyIVRWMRPJOVDUAN-LIRRHRJNSA-N
MW460.49 g/mol
LogP3.23
Rot. Bonds7

About 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid

5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid (PubChem CID 178195420) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
PubChem CID178195420
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H24N4O5/c1-29-22(20(12-27-29)24(31)32)28-23(30)19-10-14(19)11-26-25(33)34-13-21-17-8-4-2-6-15(17)16-7-3-5-9-18(16)21/h2-9,12,14,19,21H,10-11,13H2,1H3,(H,26,33)(H,28,30)(H,31,32)/t14-,19-/m0/s1
InChIKeyIVRWMRPJOVDUAN-LIRRHRJNSA-N
XLogP3.23
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
CID 178195730
2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
CID 178199098
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid
CID 178195587
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid
CID 178191517
3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 178198835
(2S,3S)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178195679
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
cis-(1R,3S)-3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178198926
2-cyclopropyl-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]propanoic acid
CID 178191789
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 178198736
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid (CID 178195420) is 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is IVRWMRPJOVDUAN-LIRRHRJNSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-29-22(20(12-27-29)24(31)32)28-23(30)19-10-14(19)11-26-25(33)34-13-21-17-8-4-2-6-15(17)16-7-3-5-9-18(16)21/h2-9,12,14,19,21H,10-11,13H2,1H3,(H,26,33)(H,28,30)(H,31,32)/t14-,19-/m0/s1.
What are the key properties of 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid?
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 460.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 178195420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).