N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

C23H23N5O3 — CID 91913156

IUPACN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n1
InChIInChI=1S/C23H23N5O3/c1-14-13-15(2)28(27-14)17-9-7-16(8-10-17)24-21(29)12-11-20-23(31)25-19-6-4-3-5-18(19)22(30)26-20/h3-10,13,20H,11-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)/t20-/m1/s1
InChIKeyDQWYZDCIPKVWJH-HXUWFJFHSA-N
MW417.47 g/mol
LogP2.96
Rot. Bonds5

About N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 91913156) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID91913156
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n1
InChIInChI=1S/C23H23N5O3/c1-14-13-15(2)28(27-14)17-9-7-16(8-10-17)24-21(29)12-11-20-23(31)25-19-6-4-3-5-18(19)22(30)26-20/h3-10,13,20H,11-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)/t20-/m1/s1
InChIKeyDQWYZDCIPKVWJH-HXUWFJFHSA-N
XLogP2.96
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 91913156) is N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is Cc1cc(C)n(-c2ccc(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n1.
What is the InChIKey of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is DQWYZDCIPKVWJH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14-13-15(2)28(27-14)17-9-7-16(8-10-17)24-21(29)12-11-20-23(31)25-19-6-4-3-5-18(19)22(30)26-20/h3-10,13,20H,11-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)/t20-/m1/s1.
What are the key properties of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 417.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 91913156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).