3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile

C21H18ClN7 — CID 156613395

IUPAC3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)c1
InChIInChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-4-5-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-2-13(6-16)9-23/h1-3,6-8,10,12,15,24,26H,4-5,11H2,(H,27,28)/t15-/m1/s1
InChIKeyGLHJKYCHVYCTAN-OAHLLOKOSA-N
MW403.88 g/mol
LogP3.71
Rot. Bonds4

About 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile

3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile (PubChem CID 156613395) has the molecular formula C21H18ClN7 and a molecular weight of 403.88 g/mol. Its IUPAC name is 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile
PubChem CID156613395
Molecular FormulaC21H18ClN7
Molecular Weight403.88 g/mol
Exact Mass403.13
IUPAC Name3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)c1
InChIInChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-4-5-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-2-13(6-16)9-23/h1-3,6-8,10,12,15,24,26H,4-5,11H2,(H,27,28)/t15-/m1/s1
InChIKeyGLHJKYCHVYCTAN-OAHLLOKOSA-N
XLogP3.71
TPSA94.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile (CID 156613395) is 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile is N#Cc1cccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)c1.
What is the InChIKey of 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is GLHJKYCHVYCTAN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-4-5-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-2-13(6-16)9-23/h1-3,6-8,10,12,15,24,26H,4-5,11H2,(H,27,28)/t15-/m1/s1.
What are the key properties of 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile?
3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 403.88 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-chloro-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 156613395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).