tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate

C21H21N5O2 — CID 135491912

IUPACtert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3nc4ccccc4[nH]3)[nH]n2)cc1
InChIInChI=1S/C21H21N5O2/c1-21(2,3)28-20(27)22-14-10-8-13(9-11-14)17-12-18(26-25-17)19-23-15-6-4-5-7-16(15)24-19/h4-12H,1-3H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyGRIIMSIRRFAFSZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate

tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate (PubChem CID 135491912) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate
PubChem CID135491912
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Nametert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3nc4ccccc4[nH]3)[nH]n2)cc1
InChIInChI=1S/C21H21N5O2/c1-21(2,3)28-20(27)22-14-10-8-13(9-11-14)17-12-18(26-25-17)19-23-15-6-4-5-7-16(15)24-19/h4-12H,1-3H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyGRIIMSIRRFAFSZ-UHFFFAOYSA-N
XLogP4.97
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate (CID 135491912) is tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3nc4ccccc4[nH]3)[nH]n2)cc1.
What is the InChIKey of tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate?
The InChIKey is GRIIMSIRRFAFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-21(2,3)28-20(27)22-14-10-8-13(9-11-14)17-12-18(26-25-17)19-23-15-6-4-5-7-16(15)24-19/h4-12H,1-3H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate?
tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 135491912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).