5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide

C27H29ClN4O3 — CID 144603220

IUPAC5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide
SMILESC=C(NC(=O)c1cnn(C)c1Cl)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C27H29ClN4O3/c1-18(30-27(33)25-15-29-31(2)26(25)28)20-5-9-23(10-6-20)35-24-13-14-32(16-24)21-7-11-22(12-8-21)34-17-19-3-4-19/h5-12,15,19,24H,1,3-4,13-14,16-17H2,2H3,(H,30,33)/t24-/m1/s1
InChIKeyMMTGIVQNNJNMPT-XMMPIXPASA-N
MW493.01 g/mol
LogP4.92
Rot. Bonds9

About 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide

5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 144603220) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide
PubChem CID144603220
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide
SMILESC=C(NC(=O)c1cnn(C)c1Cl)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C27H29ClN4O3/c1-18(30-27(33)25-15-29-31(2)26(25)28)20-5-9-23(10-6-20)35-24-13-14-32(16-24)21-7-11-22(12-8-21)34-17-19-3-4-19/h5-12,15,19,24H,1,3-4,13-14,16-17H2,2H3,(H,30,33)/t24-/m1/s1
InChIKeyMMTGIVQNNJNMPT-XMMPIXPASA-N
XLogP4.92
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118473229
2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 147675125
(3R)-3-amino-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopentane-1-carboxamide
CID 118473422
tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid
CID 118461334
(3R)-1-[2-(but-1-en-2-ylamino)-4-methyl-1,3-thiazol-5-yl]-3-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
CID 162078923
3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea
CID 118473253
(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 118473455
N-[1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide
CID 123846169
N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
CID 163803768
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
N-[1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1,2-thiazole-4-carboxamide
CID 144673084
N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
CID 123149567

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide (CID 144603220) is 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide is C=C(NC(=O)c1cnn(C)c1Cl)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is MMTGIVQNNJNMPT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-18(30-27(33)25-15-29-31(2)26(25)28)20-5-9-23(10-6-20)35-24-13-14-32(16-24)21-7-11-22(12-8-21)34-17-19-3-4-19/h5-12,15,19,24H,1,3-4,13-14,16-17H2,2H3,(H,30,33)/t24-/m1/s1.
What are the key properties of 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide?
5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 144603220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).