N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide

C23H25N5O — CID 51346849

IUPACN-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)n[nH]2)cc1
InChIInChI=1S/C23H25N5O/c1-15(2)25-14-17-7-9-18(10-8-17)21-12-22(28-27-21)19-5-4-6-20(11-19)23(29)26-16(3)13-24/h4-12,15-16,25H,14H2,1-3H3,(H,26,29)(H,27,28)/t16-/m1/s1
InChIKeyTXDVLJPWDLIFHD-MRXNPFEDSA-N
MW387.49 g/mol
LogP3.88
Rot. Bonds7

About N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide

N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 51346849) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID51346849
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)n[nH]2)cc1
InChIInChI=1S/C23H25N5O/c1-15(2)25-14-17-7-9-18(10-8-17)21-12-22(28-27-21)19-5-4-6-20(11-19)23(29)26-16(3)13-24/h4-12,15-16,25H,14H2,1-3H3,(H,26,29)(H,27,28)/t16-/m1/s1
InChIKeyTXDVLJPWDLIFHD-MRXNPFEDSA-N
XLogP3.88
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide (CID 51346849) is N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide is CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)n[nH]2)cc1.
What is the InChIKey of N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is TXDVLJPWDLIFHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N5O/c1-15(2)25-14-17-7-9-18(10-8-17)21-12-22(28-27-21)19-5-4-6-20(11-19)23(29)26-16(3)13-24/h4-12,15-16,25H,14H2,1-3H3,(H,26,29)(H,27,28)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 387.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 51346849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).