3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

C17H18ClN5O3 — CID 131839645

IUPAC3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESCOc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl
InChIInChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1
InChIKeyMFWQXZZXOUIDTN-YGRLFVJLSA-N
MW375.82 g/mol
LogP2.49
Rot. Bonds5

About 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 131839645) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID131839645
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESCOc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl
InChIInChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1
InChIKeyMFWQXZZXOUIDTN-YGRLFVJLSA-N
XLogP2.49
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 135125189
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
(13E,14E)-34,36-dichloro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,3)-benzenacyclooctaphan-8-one
CID 155153454
(13E,14E)-34-chloro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,3)-benzenacyclooctaphan-8-one
CID 164782540
Ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate
CID 139225093
5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 139225099
1-(4-Cyanooxan-3-yl)-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 71535910
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90343574
1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 129199327
1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 146229280
6-Chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 167087308

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (CID 131839645) is 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is MFWQXZZXOUIDTN-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1.
What are the key properties of 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 375.82 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 131839645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).