5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C24H25N5O5 — CID 129157921

IUPAC5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn([C@@H]2CCN(C(=O)/C=C\C(O)O)C2)c1N
InChIInChI=1S/C24H25N5O5/c25-23-21(24(26)33)22(15-6-8-18(9-7-15)34-17-4-2-1-3-5-17)27-29(23)16-12-13-28(14-16)19(30)10-11-20(31)32/h1-11,16,20,31-32H,12-14,25H2,(H2,26,33)/b11-10-/t16-/m1/s1
InChIKeyHQHNHXPQQJDJCW-BLIJAFNYSA-N
MW463.49 g/mol
LogP1.66
Rot. Bonds7

About 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 129157921) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID129157921
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn([C@@H]2CCN(C(=O)/C=C\C(O)O)C2)c1N
InChIInChI=1S/C24H25N5O5/c25-23-21(24(26)33)22(15-6-8-18(9-7-15)34-17-4-2-1-3-5-17)27-29(23)16-12-13-28(14-16)19(30)10-11-20(31)32/h1-11,16,20,31-32H,12-14,25H2,(H2,26,33)/b11-10-/t16-/m1/s1
InChIKeyHQHNHXPQQJDJCW-BLIJAFNYSA-N
XLogP1.66
TPSA156.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129137329
(E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one
CID 126691079
5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 118445292
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 90118964
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 140813258
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 123386977
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 123163278
5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 118445285
5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 123242450

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 129157921) is 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn([C@@H]2CCN(C(=O)/C=C\C(O)O)C2)c1N.
What is the InChIKey of 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is HQHNHXPQQJDJCW-BLIJAFNYSA-N. The full InChI is InChI=1S/C24H25N5O5/c25-23-21(24(26)33)22(15-6-8-18(9-7-15)34-17-4-2-1-3-5-17)27-29(23)16-12-13-28(14-16)19(30)10-11-20(31)32/h1-11,16,20,31-32H,12-14,25H2,(H2,26,33)/b11-10-/t16-/m1/s1.
What are the key properties of 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 129157921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).